GENERAL INFO

Title: penflufen_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423910
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1040.05796967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9555 -3.2762 -5.4984 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9136 -138.0785 -140.2938 4.0119 12.1958 0.9103

JOB |

Energies

Energy Value Units
SCF Done: -1040.05796967 Eh
Zero-point correction 0.394889 Eh
Thermal correction to Energy 0.418461 Eh
Thermal correction to Enthalpy 0.419405 Eh
Thermal correction to Gibbs Free Energy 0.340901 Eh
Sum of electronic and zero-point Energies -1039.663080 Eh
Sum of electronic and thermal Energies -1039.639509 Eh
Sum of electronic and thermal Enthalpies -1039.638565 Eh
Sum of electronic and thermal Free Energies -1039.717069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9555 -3.2762 -5.4984 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9136 -138.0785 -140.2938 4.0119 12.1958 0.9103

JOB |

Energies

Energy Value Units
SCF Done: -1040.05796967 Eh

Energy Value Units
HF -1040.0579697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9555 -3.2762 -5.4984 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9136 -138.0785 -140.2938 4.0119 12.1958 0.9103

JOB |

Energies

Energy Value Units
SCF Done: -1040.05796967 Eh

Energy Value Units
HF -1040.0579697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9555 -3.2762 -5.4984 6.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9136 -138.0785 -140.2938 4.0119 12.1958 0.9103

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1040.12678017 Eh

Energy Value Units
HF -1040.1267802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9979 -3.2725 -5.5172 6.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1522 -137.9671 -139.8533 3.8761 12.1616 0.8148

Report data Creative Commons License
This HTML file Creative Commons License